1-[[1-(4-phenoxyphenyl)butylamino]methyl]cyclopentane-1-carbonitrile

C23H28N2O — CID 166338651

IUPAC1-[[1-(4-phenoxyphenyl)butylamino]methyl]cyclopentane-1-carbonitrile
SMILESCCCC(NCC1(C#N)CCCC1)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C23H28N2O/c1-2-8-22(25-18-23(17-24)15-6-7-16-23)19-11-13-21(14-12-19)26-20-9-4-3-5-10-20/h3-5,9-14,22,25H,2,6-8,15-16,18H2,1H3
InChIKeyBJUUERKALVNVTG-UHFFFAOYSA-N
MW348.49 g/mol
LogP5.99
Rot. Bonds8

About 1-[[1-(4-phenoxyphenyl)butylamino]methyl]cyclopentane-1-carbonitrile

1-[[1-(4-phenoxyphenyl)butylamino]methyl]cyclopentane-1-carbonitrile (PubChem CID 166338651) has the molecular formula C23H28N2O and a molecular weight of 348.49 g/mol. Its IUPAC name is 1-[[1-(4-phenoxyphenyl)butylamino]methyl]cyclopentane-1-carbonitrile.

Molecular Properties

Compound Name1-[[1-(4-phenoxyphenyl)butylamino]methyl]cyclopentane-1-carbonitrile
PubChem CID166338651
Molecular FormulaC23H28N2O
Molecular Weight348.49 g/mol
Exact Mass348.22
IUPAC Name1-[[1-(4-phenoxyphenyl)butylamino]methyl]cyclopentane-1-carbonitrile
SMILESCCCC(NCC1(C#N)CCCC1)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C23H28N2O/c1-2-8-22(25-18-23(17-24)15-6-7-16-23)19-11-13-21(14-12-19)26-20-9-4-3-5-10-20/h3-5,9-14,22,25H,2,6-8,15-16,18H2,1H3
InChIKeyBJUUERKALVNVTG-UHFFFAOYSA-N
XLogP5.99
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.49
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(4-phenoxyphenyl)butylamino]methyl]cyclopentane-1-carbonitrile?
The IUPAC name of 1-[[1-(4-phenoxyphenyl)butylamino]methyl]cyclopentane-1-carbonitrile (CID 166338651) is 1-[[1-(4-phenoxyphenyl)butylamino]methyl]cyclopentane-1-carbonitrile.
What is the SMILES notation for 1-[[1-(4-phenoxyphenyl)butylamino]methyl]cyclopentane-1-carbonitrile?
The canonical SMILES for 1-[[1-(4-phenoxyphenyl)butylamino]methyl]cyclopentane-1-carbonitrile is CCCC(NCC1(C#N)CCCC1)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 1-[[1-(4-phenoxyphenyl)butylamino]methyl]cyclopentane-1-carbonitrile?
The InChIKey is BJUUERKALVNVTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O/c1-2-8-22(25-18-23(17-24)15-6-7-16-23)19-11-13-21(14-12-19)26-20-9-4-3-5-10-20/h3-5,9-14,22,25H,2,6-8,15-16,18H2,1H3.
What are the key properties of 1-[[1-(4-phenoxyphenyl)butylamino]methyl]cyclopentane-1-carbonitrile?
1-[[1-(4-phenoxyphenyl)butylamino]methyl]cyclopentane-1-carbonitrile has a molecular weight of 348.49 g/mol, XLogP of 5.99, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(4-phenoxyphenyl)butylamino]methyl]cyclopentane-1-carbonitrile is sourced from PubChem (CID 166338651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).